Information card for entry 4122988

Structure parameters

• Formula: C31 H25 Br F3 N3 O2 Ru
• Calculated formula: C31 H25 Br F3 N3 O2 Ru
• SMILES: [Ru]1234(c5c(N6C(=[N+](CC6)c6c(F)cccc6F)c6ccc(cc6)C)c(F)ccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].N#CC.[Br-]
• Title of publication: Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept.
• Authors of publication: Kalz, Kai F.; Brinkmeier, Alexander; Dechert, Sebastian; Mata, Ricardo A.; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141117115410006
• a: 9.6121 ± 0.0005 Å
• b: 11.8218 ± 0.0005 Å
• c: 13.3728 ± 0.0006 Å
• α: 76.337 ± 0.004°
• β: 87.56 ± 0.004°
• γ: 84.662 ± 0.004°
• Cell volume: 1469.84 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No